Calenduloside G6'-O-Methyl Ester
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL501609 | |
| PubChem: | 16220256 | |
| IUPAC: | (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-methoxycarbonyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid | |
| Standard InChI: | InChI=1S/C43H68O14/c1-38(2)15-17-43(37(51)52)18-16-41(6)21(22(43)19-38)9-10-25-40(5)13-12-26(39(3,4)24(40)11-14-42(25,41)7)55-36-31(49)32(30(48)33(57-36)34(50)53-8)56-35-29(47)28(46)27(45)23(20-44)54-35/h9,22-33,35-36,44-49H,10-20H2,1-8H3,(H,51,52)/t22-,23+,24-,25+,26-,27-,28-,29+,30-,31+,32-,33-,35-,36+,40-,41+,42+,43-/m0/s1 | |
| Standard InChI Key: | LZWQMJKDWBMYDJ-BYKOXTSZSA-N | |
| SMILES: | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@H]2O)C(=O)OC)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O | |
Molecular propeties
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| AlogP: | 3.06 | |
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| Hydrogen bonds acceptors: | 13 | |
| Hydrogen bonds donors: | 7 | |
| Rotatable bonds: | 7 | |
| Number of rings: | 7 | |
| Molecular Weight: | 808.46 | |
| Topological polar surface area: | 222 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.907 | |
| Number of carbons: | 43 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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